ID: ALA2386865

Max Phase: Preclinical

Molecular Formula: C18H27ClN2O

Molecular Weight: 286.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1NC(=O)C1CCCN1C1CCCCC1.Cl

Standard InChI:  InChI=1S/C18H26N2O.ClH/c1-14-8-5-6-11-16(14)19-18(21)17-12-7-13-20(17)15-9-3-2-4-10-15;/h5-6,8,11,15,17H,2-4,7,9-10,12-13H2,1H3,(H,19,21);1H

Standard InChI Key:  HPKOQBOBWVQJMQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 286.42

Molecular Weight (Monoisotopic): 286.2045

AlogP: 3.73

#Rotatable Bonds: 3

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.49

CX Basic pKa: 8.65

CX LogP: 4.03

CX LogD: 2.76

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.92

Np Likeness Score: -1.25

References

1. Kalinin DV, Pantsurkin VI, Syropyatov BY, Kalinina SA, Rudakova IP, Vakhrin MI, Dolzhenko AV..  (2013)  Synthesis, local anaesthetic and antiarrhythmic activities of N-alkyl derivatives of proline anilides.,  63  [PMID:23474900] [10.1016/j.ejmech.2013.02.003]

Source

Source(1):

• Scientific Literature